(6R,7R)-7-(4-carboxybutanamido)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

• ChemBase编号: 187183
• 分子式: C13H16N2O6S
• 平均质量: 328.34094
• 单一同位素质量: 328.07290724
• SMILES: N12C(=O)[C@H]([C@H]1SCC(=C2C(=O)O)C)NC(=O)CCCC(=O)O
• Canonical SMILES: O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C)CCCC(=O)O
• InChI: InChI=1S/C13H16N2O6S/c1-6-5-22-12-9(11(19)15(12)10(6)13(20)21)14-7(16)3-2-4-8(17)18/h9,12H,2-5H2,1H3,(H,14,16)(H,17,18)(H,20,21)/t9-,12-/m1/s1
• InChIKey: KFAZOAVBYQAACA-BXKDBHETSA-N

名称和登记号

名称

• IUPAC标准名: (6R,7R)-7-(4-carboxybutanamido)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• IUPAC传统名: (6R,7R)-7-(4-carboxybutanamido)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

登记号

• PubChem SID: 164243093
• PubChem CID: 6351451

理论计算性质

• Acid pKa: 3.559765
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.9035618
• LogD (pH = 7.4): -7.0845404
• Log P: -0.6218711
• 摩尔折射率: 76.7503 cm^3
• 极化性: 29.740295 Å^3
• 极化表面积: 124.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds